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Some hydrated molecular complexes of 4-cyanophenylboronic acid: Significance of water in the structure stabilization by theoretical investigation
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-3249-5832
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
Solid State & Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar.
Solid State & Supramolecular Structural Chemistry Laboratory, School of Basic Sciences, Indian Institute of Technology Bhubaneswar, Bhubaneswar.
2017 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 12, 6247-6254 p.Article in journal (Refereed) Published
Abstract [en]

Molecular complexes 1a – 1c, of 4-cyanophenylboronic acid, 1, with N-donor compounds, 4,4'-bipyridine (a), 1,2-bis(4-pyridyl)ethene (b) and melamine (c), respectively, have been prepared, in the form of single crystals, by slow solvent evaporation method. Three-dimensional structures of all the complexes have been determined by X-ray diffraction technique. All the complexes 1a – 1c were noted to be crystallized as hydrates. Variations in the patterns of intermolecular interactions amongst the complexes and also the geometrical features of 1 have been analysed comparing with the features found in the native structure of 1 by determining its crystal structure also. -B(OH)2 moiety in the native form of 1 and also in the molecular complexes, 1a – 1c, adopts syn - anti conformation. Further, calculations were performed, using DFT-D3 method, to rationalize the propensity of formation of hydrate structures and to deliberate the observed structural features with respect to the strength of the intermolecular interactions, for instance, hydrogen bonds.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 17, no 12, 6247-6254 p.
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Applied Physics
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URN: urn:nbn:se:ltu:diva-66157DOI: 10.1021/acs.cgd.7b00798OAI: oai:DiVA.org:ltu-66157DiVA: diva2:1149770
Note

Validerad;2017;Nivå 2;2017-12-06 (rokbeg)

Available from: 2017-10-17 Created: 2017-10-17 Last updated: 2017-12-06Bibliographically approved

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